Chromate(3-), [7-[2-(aminohydroxyphenyl)diazenyl]-3-[2-[5-(aminosulfonyl)-2-(hydroxy-.kappa.O)phenyl]diazenyl-.kappa.N1]-4-(hydroxy-.kappa.O)-2-naphthalenesulfonato(3-)][3-[2-[5-(aminosulfonyl)-2-(hydroxy-.kappa.O)phenyl]diazenyl-.kappa.N1]-4-(hydroxy-.ka (CHEM009499)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:06:08 UTC
Update Date2016-11-09 01:14:00 UTC
Accession NumberCHEM009499
Identification
Common NameChromate(3-), [7-[2-(aminohydroxyphenyl)diazenyl]-3-[2-[5-(aminosulfonyl)-2-(hydroxy-.kappa.O)phenyl]diazenyl-.kappa.N1]-4-(hydroxy-.kappa.O)-2-naphthalenesulfonato(3-)][3-[2-[5-(aminosulfonyl)-2-(hydroxy-.kappa.O)phenyl]diazenyl-.kappa.N1]-4-(hydroxy-.ka
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Trisodium 7-[2-(2-amino-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-3-[2-(2-hydroxy-5-sulfamoylphenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2-sulfonate 2-(2-{6-[2-(2-oxido-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidate chromiumGenerator
Trisodium 7-[2-(2-amino-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-3-[2-(2-hydroxy-5-sulfamoylphenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2-sulfonic acid 2-(2-{6-[2-(2-oxido-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidic acid chromiumGenerator
Trisodium 7-[2-(2-amino-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-3-[2-(2-hydroxy-5-sulphamoylphenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2-sulphonate 2-(2-{6-[2-(2-oxido-5-sulphamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulphO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidate chromiumGenerator
Trisodium 7-[2-(2-amino-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-3-[2-(2-hydroxy-5-sulphamoylphenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2-sulphonic acid 2-(2-{6-[2-(2-oxido-5-sulphamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulphO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidic acid chromiumGenerator
Chemical FormulaC48H38CrN12Na3O17S4
Average Molecular Mass1304.100 g/mol
Monoisotopic Mass1303.045 g/mol
CAS Registry Number118716-61-3
IUPAC Nametrisodium 7-[2-(2-amino-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-3-[2-(2-hydroxy-5-sulfamoylphenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2-sulfonic acid 2-(2-{6-[2-(2-oxido-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfo-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidate chromium
Traditional Nametrisodium 7-[2-(2-amino-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-3-[2-(2-hydroxy-5-sulfamoylphenyl)hydrazin-1-ylidene]-4-oxonaphthalene-2-sulfonic acid 2-(2-{6-[2-(2-oxido-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfonaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidate chromium
SMILES[Na+].[Na+].[Na+].[Cr].NC1=CC(=O)C=CC1=NNC1=CC=C2C(=O)C(=NNC3=C(O)C=CC(=C3)S(N)(=O)=O)C(=CC2=C1)S(O)(=O)=O.CC(=O)C(=NNC1=CC=C2C(=C1)C=C(C(=NNC1=C([O-])C=CC(=C1)S(N)(=O)=O)C2=O)S(O)(=O)=O)C([O-])=NC1=CC=CC=C1
InChI IdentifierInChI=1S/C26H22N6O9S2.C22H18N6O8S2.Cr.3Na/c1-14(33)23(26(36)28-16-5-3-2-4-6-16)31-29-17-7-9-19-15(11-17)12-22(43(39,40)41)24(25(19)35)32-30-20-13-18(42(27,37)38)8-10-21(20)34;23-16-9-13(29)2-5-17(16)26-25-12-1-4-15-11(7-12)8-20(38(34,35)36)21(22(15)31)28-27-18-10-14(37(24,32)33)3-6-19(18)30;;;;/h2-13,29-30,34H,1H3,(H,28,36)(H2,27,37,38)(H,39,40,41);1-10,25,27,30H,23H2,(H2,24,32,33)(H,34,35,36);;;;/q;;;3*+1/p-2
InChI KeyDSGZLFZMIBSFNR-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Anilide
  • Aryl ketone
  • N-arylamide
  • Phenylhydrazine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Fatty acyl
  • Organosulfonic acid amide
  • Fatty amide
  • Monocyclic benzene moiety
  • Vinylogous amide
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Cyclic ketone
  • Secondary carboxylic acid amide
  • Ketone
  • Carboxamide group
  • Organic alkali metal salt
  • Organic transition metal salt
  • Hydrazone
  • Enamine
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organic cation
  • Aromatic homopolycyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0063 g/LALOGPS
logP2.82ALOGPS
logP2.82ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-2.8ChemAxon
pKa (Strongest Basic)4.36ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area255.93 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity181.8 m³·mol⁻¹ChemAxon
Polarizability60.67 ųChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available